Re: [AMBER] Amber 16 MD simulation Problems

From: David Case <david.case.rutgers.edu>
Date: Mon, 6 Mar 2017 21:39:03 -0500

On Mon, Mar 06, 2017, 杨满意 wrote:
>
> But I still don't konw how to solve this problem because this
> Error exist in the first step of run minimization and the
> second step of run heating MD.

"Easy" things to try: run the minimization and equilibration in serial mode,
rather than in parallel. And/or use pmemd rather than sander. If you still
have problems, you'll probably have to post the files you are using, so that
we can try to reproduce the problem.

....dac


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Received on Mon Mar 06 2017 - 19:00:03 PST
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